Electronic Transport Properties of Silicane Determined from First Principles.

Silicane, a hydrogenated monolayer of hexagonal silicon, is a candidate material for future complementary metal-oxide-semiconductor technology. We determined the phonon-limited mobility and the velocity-field characteristics for electrons and holes in silicane from first principles, relying on density functional theory. Transport calculations were performed using a full-band Monte Carlo scheme. Scattering rates were determined from interpolated electron-phonon matrix elements determined from density functional perturbation theory. We found that the main source of scattering for electrons and holes was the ZA phonons. Different cut-off wavelengths ranging from 0.58 nm to 16 nm were used to study the possible suppression of the out-of-plane acoustic (ZA) phonons. The low-field mobility of electrons (holes) was obtained as 5 (10) cm